element(s): ['La', 'O'] AFLOW prototype label: A2B3_mC30_12_3i_a4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9492', '0.25647526', '0.62460199', '79.733', '0.86556681', '0.49129189', '0.80956881', '0.13828877', '0.53336563', '0.18804872', '0.37101', '0.28680438', '0.67577124', '0.025173993', '0.70076928', '0.37225627', '0.02562294', '0.3437677'] model name: Sim_LAMMPS_Buckingham_FangKeltyHe_2014_LaO__SM_576027677976_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['La', 'La', 'La', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.13443319 0. 0.50870811] [0.19043119 0. 0.86171123] [0.46663437 0. 0.81195128] [0. 0. 0. ] [0.62899 0. 0.71319562] [0.32422876 0. 0.97482601] [0.29923072 0. 0.62774373] [0.97437706 0. 0.6562323 ]] spacegroup = 12 cell = [[14.9492, 0, 0], [0, 3.8341, 0], [1.6642384124852, 0, 9.1877898210837]] ========================================= Step Time Energy fmax BFGS: 0 10:10:03 -762.157332 1.553396 BFGS: 1 10:10:03 -762.557497 1.249836 BFGS: 2 10:10:03 -762.795087 1.167781 BFGS: 3 10:10:03 -762.933897 1.105104 BFGS: 4 10:10:03 -763.092254 1.036719 BFGS: 5 10:10:03 -763.237375 0.971286 BFGS: 6 10:10:04 -763.366378 0.906481 BFGS: 7 10:10:04 -763.479717 0.841136 BFGS: 8 10:10:04 -763.579422 0.775065 BFGS: 9 10:10:04 -763.666987 0.708015 BFGS: 10 10:10:04 -763.743098 0.639896 BFGS: 11 10:10:04 -763.812560 0.570951 BFGS: 12 10:10:05 -763.872632 0.501094 BFGS: 13 10:10:05 -763.925902 0.503265 BFGS: 14 10:10:05 -763.973968 0.512318 BFGS: 15 10:10:05 -764.014517 0.487022 BFGS: 16 10:10:05 -764.048881 0.423064 BFGS: 17 10:10:05 -764.077280 0.310201 BFGS: 18 10:10:06 -764.099231 0.186160 BFGS: 19 10:10:06 -764.111320 0.151127 BFGS: 20 10:10:06 -764.121736 0.111049 BFGS: 21 10:10:06 -764.125067 0.091424 BFGS: 22 10:10:06 -764.127526 0.090604 BFGS: 23 10:10:06 -764.129396 0.075714 BFGS: 24 10:10:06 -764.130665 0.053770 BFGS: 25 10:10:07 -764.131551 0.060744 BFGS: 26 10:10:07 -764.132149 0.063648 BFGS: 27 10:10:07 -764.132982 0.060220 BFGS: 28 10:10:07 -764.133861 0.051330 BFGS: 29 10:10:07 -764.134536 0.041824 BFGS: 30 10:10:07 -764.135093 0.038327 BFGS: 31 10:10:08 -764.135609 0.036603 BFGS: 32 10:10:08 -764.135965 0.040165 BFGS: 33 10:10:08 -764.136273 0.044878 BFGS: 34 10:10:08 -764.136603 0.048338 BFGS: 35 10:10:08 -764.137132 0.048579 BFGS: 36 10:10:08 -764.137826 0.042381 BFGS: 37 10:10:09 -764.138360 0.042677 BFGS: 38 10:10:09 -764.138693 0.030608 BFGS: 39 10:10:09 -764.138940 0.020095 BFGS: 40 10:10:09 -764.139096 0.014055 BFGS: 41 10:10:09 -764.139216 0.014588 BFGS: 42 10:10:09 -764.139378 0.015406 BFGS: 43 10:10:09 -764.139464 0.013589 BFGS: 44 10:10:10 -764.139482 0.009450 BFGS: 45 10:10:10 -764.139520 0.009531 BFGS: 46 10:10:10 -764.139611 0.010283 BFGS: 47 10:10:10 -764.139606 0.009341 BFGS: 48 10:10:10 -764.139606 0.007053 BFGS: 49 10:10:10 -764.139610 0.008448 BFGS: 50 10:10:10 -764.139650 0.007573 BFGS: 51 10:10:11 -764.139654 0.004786 BFGS: 52 10:10:11 -764.139662 0.003028 BFGS: 53 10:10:11 -764.139661 0.003199 BFGS: 54 10:10:11 -764.139677 0.003574 BFGS: 55 10:10:11 -764.139690 0.003782 BFGS: 56 10:10:11 -764.139699 0.003765 BFGS: 57 10:10:11 -764.139713 0.003373 BFGS: 58 10:10:12 -764.139709 0.002589 BFGS: 59 10:10:12 -764.139695 0.002387 BFGS: 60 10:10:12 -764.139695 0.001942 BFGS: 61 10:10:12 -764.139696 0.001358 BFGS: 62 10:10:12 -764.139686 0.000839 BFGS: 63 10:10:12 -764.139693 0.000439 BFGS: 64 10:10:12 -764.139703 0.000342 BFGS: 65 10:10:13 -764.139712 0.000238 BFGS: 66 10:10:13 -764.139707 0.000205 BFGS: 67 10:10:13 -764.139704 0.000188 BFGS: 68 10:10:13 -764.139710 0.000186 BFGS: 69 10:10:13 -764.139707 0.000183 BFGS: 70 10:10:13 -764.139697 0.000174 BFGS: 71 10:10:13 -764.139711 0.000156 BFGS: 72 10:10:14 -764.139706 0.000201 BFGS: 73 10:10:14 -764.139703 0.000253 BFGS: 74 10:10:14 -764.139706 0.000236 BFGS: 75 10:10:14 -764.139715 0.000140 BFGS: 76 10:10:14 -764.139709 0.000047 BFGS: 77 10:10:14 -764.139714 0.000014 BFGS: 78 10:10:15 -764.139700 0.000002 BFGS: 79 10:10:15 -764.139715 0.000001 BFGS: 80 10:10:15 -764.139710 0.000001 BFGS: 81 10:10:15 -764.139705 0.000001 BFGS: 82 10:10:15 -764.139715 0.000001 BFGS: 83 10:10:15 -764.139712 0.000002 BFGS: 84 10:10:16 -764.139695 0.000001 BFGS: 85 10:10:16 -764.139705 0.000002 BFGS: 86 10:10:16 -764.139713 0.000001 BFGS: 87 10:10:16 -764.139701 0.000001 BFGS: 88 10:10:16 -764.139703 0.000001 BFGS: 89 10:10:16 -764.139710 0.000001 BFGS: 90 10:10:17 -764.139713 0.000001 BFGS: 91 10:10:17 -764.139700 0.000001 BFGS: 92 10:10:17 -764.139705 0.000001 BFGS: 93 10:10:17 -764.139694 0.000001 BFGS: 94 10:10:17 -764.139706 0.000001 BFGS: 95 10:10:17 -764.139702 0.000004 BFGS: 96 10:10:18 -764.139705 0.000001 BFGS: 97 10:10:18 -764.139703 0.000001 BFGS: 98 10:10:18 -764.139715 0.000001 BFGS: 99 10:10:18 -764.139697 0.000001 BFGS: 100 10:10:18 -764.139704 0.000001 BFGS: 101 10:10:18 -764.139711 0.000005 BFGS: 102 10:10:19 -764.139708 0.000001 BFGS: 103 10:10:19 -764.139702 0.000001 BFGS: 104 10:10:19 -764.139712 0.000001 BFGS: 105 10:10:19 -764.139705 0.000004 BFGS: 106 10:10:19 -764.139709 0.000001 BFGS: 107 10:10:20 -764.139705 0.000001 BFGS: 108 10:10:20 -764.139714 0.000001 BFGS: 109 10:10:20 -764.139706 0.000005 BFGS: 110 10:10:20 -764.139702 0.000001 BFGS: 111 10:10:20 -764.139705 0.000002 BFGS: 112 10:10:21 -764.139710 0.000001 BFGS: 113 10:10:21 -764.139704 0.000002 BFGS: 114 10:10:21 -764.139709 0.000001 BFGS: 115 10:10:21 -764.139709 0.000001 BFGS: 116 10:10:21 -764.139707 0.000001 BFGS: 117 10:10:22 -764.139708 0.000011 BFGS: 118 10:10:22 -764.139709 0.000001 BFGS: 119 10:10:22 -764.139710 0.000002 BFGS: 120 10:10:22 -764.139714 0.000001 BFGS: 121 10:10:22 -764.139717 0.000001 BFGS: 122 10:10:22 -764.139706 0.000001 BFGS: 123 10:10:23 -764.139710 0.000001 BFGS: 124 10:10:23 -764.139711 0.000001 BFGS: 125 10:10:23 -764.139711 0.000001 BFGS: 126 10:10:23 -764.139712 0.000000 BFGS: 127 10:10:23 -764.139710 0.000001 BFGS: 128 10:10:23 -764.139712 0.000000 BFGS: 129 10:10:24 -764.139706 0.000001 BFGS: 130 10:10:24 -764.139715 0.000000 BFGS: 131 10:10:24 -764.139711 0.000000 BFGS: 132 10:10:24 -764.139711 0.000001 BFGS: 133 10:10:24 -764.139715 0.000001 BFGS: 134 10:10:24 -764.139709 0.000001 BFGS: 135 10:10:25 -764.139708 0.000000 BFGS: 136 10:10:25 -764.139709 0.000000 BFGS: 137 10:10:25 -764.139713 0.000000 BFGS: 138 10:10:25 -764.139708 0.000001 BFGS: 139 10:10:25 -764.139712 0.000001 BFGS: 140 10:10:26 -764.139711 0.000000 BFGS: 141 10:10:26 -764.139712 0.000000 BFGS: 142 10:10:26 -764.139710 0.000001 BFGS: 143 10:10:26 -764.139708 0.000001 BFGS: 144 10:10:26 -764.139713 0.000001 BFGS: 145 10:10:27 -764.139710 0.000000 BFGS: 146 10:10:27 -764.139707 0.000001 BFGS: 147 10:10:27 -764.139711 0.000001 BFGS: 148 10:10:27 -764.139714 0.000001 BFGS: 149 10:10:27 -764.139707 0.000001 BFGS: 150 10:10:27 -764.139709 0.000001 BFGS: 151 10:10:28 -764.139712 0.000001 BFGS: 152 10:10:28 -764.139713 0.000001 BFGS: 153 10:10:28 -764.139711 0.000001 BFGS: 154 10:10:28 -764.139705 0.000001 BFGS: 155 10:10:28 -764.139716 0.000001 BFGS: 156 10:10:28 -764.139710 0.000001 BFGS: 157 10:10:28 -764.139713 0.000001 BFGS: 158 10:10:29 -764.139710 0.000001 BFGS: 159 10:10:29 -764.139710 0.000000 BFGS: 160 10:10:29 -764.139710 0.000001 BFGS: 161 10:10:29 -764.139710 0.000001 BFGS: 162 10:10:29 -764.139706 0.000001 BFGS: 163 10:10:29 -764.139714 0.000001 BFGS: 164 10:10:30 -764.139713 0.000001 BFGS: 165 10:10:30 -764.139710 0.000001 BFGS: 166 10:10:30 -764.139710 0.000001 BFGS: 167 10:10:30 -764.139707 0.000001 BFGS: 168 10:10:30 -764.139714 0.000001 BFGS: 169 10:10:31 -764.139710 0.000000 BFGS: 170 10:10:31 -764.139708 0.000001 BFGS: 171 10:10:31 -764.139707 0.000001 BFGS: 172 10:10:31 -764.139712 0.000001 BFGS: 173 10:10:31 -764.139714 0.000001 BFGS: 174 10:10:31 -764.139711 0.000000 BFGS: 175 10:10:32 -764.139709 0.000001 BFGS: 176 10:10:32 -764.139708 0.000001 BFGS: 177 10:10:32 -764.139713 0.000001 BFGS: 178 10:10:32 -764.139712 0.000001 BFGS: 179 10:10:32 -764.139705 0.000001 BFGS: 180 10:10:32 -764.139714 0.000001 BFGS: 181 10:10:32 -764.139713 0.000001 BFGS: 182 10:10:33 -764.139710 0.000001 BFGS: 183 10:10:33 -764.139710 0.000001 BFGS: 184 10:10:33 -764.139709 0.000001 BFGS: 185 10:10:33 -764.139711 0.000001 BFGS: 186 10:10:33 -764.139705 0.000001 BFGS: 187 10:10:33 -764.139712 0.000000 BFGS: 188 10:10:33 -764.139709 0.000001 BFGS: 189 10:10:33 -764.139712 0.000000 BFGS: 190 10:10:34 -764.139707 0.000001 BFGS: 191 10:10:34 -764.139715 0.000001 BFGS: 192 10:10:34 -764.139707 0.000001 BFGS: 193 10:10:34 -764.139711 0.000001 BFGS: 194 10:10:34 -764.139710 0.000000 BFGS: 195 10:10:34 -764.139713 0.000001 BFGS: 196 10:10:34 -764.139710 0.000001 BFGS: 197 10:10:34 -764.139714 0.000000 BFGS: 198 10:10:35 -764.139705 0.000001 BFGS: 199 10:10:35 -764.139713 0.000001 BFGS: 200 10:10:35 -764.139712 0.000001 BFGS: 201 10:10:35 -764.139712 0.000001 BFGS: 202 10:10:35 -764.139708 0.000001 BFGS: 203 10:10:35 -764.139710 0.000001 BFGS: 204 10:10:35 -764.139715 0.000001 BFGS: 205 10:10:36 -764.139709 0.000001 BFGS: 206 10:10:36 -764.139708 0.000000 BFGS: 207 10:10:36 -764.139712 0.000000 BFGS: 208 10:10:36 -764.139710 0.000000 BFGS: 209 10:10:36 -764.139711 0.000001 BFGS: 210 10:10:36 -764.139709 0.000001 BFGS: 211 10:10:36 -764.139711 0.000000 BFGS: 212 10:10:36 -764.139710 0.000000 BFGS: 213 10:10:37 -764.139712 0.000001 BFGS: 214 10:10:37 -764.139709 0.000000 BFGS: 215 10:10:37 -764.139709 0.000000 BFGS: 216 10:10:37 -764.139713 0.000001 BFGS: 217 10:10:37 -764.139712 0.000001 BFGS: 218 10:10:37 -764.139709 0.000001 BFGS: 219 10:10:37 -764.139706 0.000001 BFGS: 220 10:10:38 -764.139712 0.000001 BFGS: 221 10:10:38 -764.139711 0.000000 BFGS: 222 10:10:38 -764.139710 0.000001 BFGS: 223 10:10:38 -764.139708 0.000001 BFGS: 224 10:10:38 -764.139713 0.000000 BFGS: 225 10:10:38 -764.139710 0.000000 BFGS: 226 10:10:38 -764.139711 0.000001 BFGS: 227 10:10:39 -764.139712 0.000000 BFGS: 228 10:10:39 -764.139705 0.000001 BFGS: 229 10:10:39 -764.139715 0.000001 BFGS: 230 10:10:39 -764.139710 0.000001 BFGS: 231 10:10:39 -764.139711 0.000000 BFGS: 232 10:10:39 -764.139707 0.000001 BFGS: 233 10:10:39 -764.139711 0.000001 BFGS: 234 10:10:40 -764.139712 0.000000 BFGS: 235 10:10:40 -764.139714 0.000000 BFGS: 236 10:10:40 -764.139710 0.000001 BFGS: 237 10:10:40 -764.139709 0.000000 BFGS: 238 10:10:40 -764.139710 0.000001 BFGS: 239 10:10:40 -764.139712 0.000000 BFGS: 240 10:10:41 -764.139708 0.000001 BFGS: 241 10:10:41 -764.139707 0.000001 BFGS: 242 10:10:41 -764.139714 0.000001 BFGS: 243 10:10:41 -764.139711 0.000001 BFGS: 244 10:10:41 -764.139711 0.000000 BFGS: 245 10:10:41 -764.139709 0.000001 BFGS: 246 10:10:42 -764.139712 0.000001 BFGS: 247 10:10:42 -764.139711 0.000001 BFGS: 248 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10:10:46 -764.139717 0.000001 BFGS: 274 10:10:46 -764.139709 0.000001 BFGS: 275 10:10:46 -764.139712 0.000000 BFGS: 276 10:10:47 -764.139709 0.000001 BFGS: 277 10:10:47 -764.139708 0.000001 BFGS: 278 10:10:47 -764.139714 0.000001 BFGS: 279 10:10:47 -764.139710 0.000001 BFGS: 280 10:10:47 -764.139711 0.000000 BFGS: 281 10:10:47 -764.139707 0.000001 BFGS: 282 10:10:48 -764.139713 0.000000 BFGS: 283 10:10:48 -764.139708 0.000001 BFGS: 284 10:10:48 -764.139713 0.000000 BFGS: 285 10:10:48 -764.139712 0.000001 BFGS: 286 10:10:48 -764.139711 0.000000 BFGS: 287 10:10:48 -764.139706 0.000001 BFGS: 288 10:10:49 -764.139714 0.000000 BFGS: 289 10:10:49 -764.139711 0.000000 BFGS: 290 10:10:49 -764.139707 0.000001 BFGS: 291 10:10:49 -764.139711 0.000001 BFGS: 292 10:10:49 -764.139712 0.000000 BFGS: 293 10:10:49 -764.139712 0.000000 BFGS: 294 10:10:49 -764.139709 0.000001 BFGS: 295 10:10:50 -764.139708 0.000001 BFGS: 296 10:10:50 -764.139716 0.000001 BFGS: 297 10:10:50 -764.139708 0.000001 BFGS: 298 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9904 10:38:34 -764.139711 0.000000 BFGS: 9905 10:38:34 -764.139712 0.000000 BFGS: 9906 10:38:34 -764.139706 0.000001 BFGS: 9907 10:38:34 -764.139711 0.000000 BFGS: 9908 10:38:34 -764.139711 0.000000 BFGS: 9909 10:38:35 -764.139715 0.000001 BFGS: 9910 10:38:35 -764.139704 0.000001 BFGS: 9911 10:38:35 -764.139712 0.000000 BFGS: 9912 10:38:35 -764.139713 0.000000 BFGS: 9913 10:38:35 -764.139711 0.000000 BFGS: 9914 10:38:36 -764.139706 0.000001 BFGS: 9915 10:38:36 -764.139714 0.000001 BFGS: 9916 10:38:36 -764.139710 0.000001 BFGS: 9917 10:38:36 -764.139713 0.000000 BFGS: 9918 10:38:36 -764.139704 0.000001 BFGS: 9919 10:38:37 -764.139714 0.000000 BFGS: 9920 10:38:37 -764.139711 0.000000 BFGS: 9921 10:38:37 -764.139714 0.000001 BFGS: 9922 10:38:37 -764.139708 0.000001 BFGS: 9923 10:38:37 -764.139711 0.000000 BFGS: 9924 10:38:37 -764.139707 0.000001 BFGS: 9925 10:38:38 -764.139714 0.000001 BFGS: 9926 10:38:38 -764.139712 0.000000 BFGS: 9927 10:38:38 -764.139708 0.000001 BFGS: 9928 10:38:38 -764.139713 0.000000 BFGS: 9929 10:38:38 -764.139711 0.000001 BFGS: 9930 10:38:39 -764.139710 0.000000 BFGS: 9931 10:38:39 -764.139710 0.000001 BFGS: 9932 10:38:39 -764.139710 0.000001 BFGS: 9933 10:38:39 -764.139711 0.000001 BFGS: 9934 10:38:39 -764.139711 0.000000 BFGS: 9935 10:38:39 -764.139713 0.000000 BFGS: 9936 10:38:40 -764.139704 0.000001 BFGS: 9937 10:38:40 -764.139712 0.000000 BFGS: 9938 10:38:40 -764.139712 0.000000 BFGS: 9939 10:38:40 -764.139715 0.000001 BFGS: 9940 10:38:41 -764.139705 0.000001 BFGS: 9941 10:38:41 -764.139711 0.000000 BFGS: 9942 10:38:41 -764.139713 0.000000 BFGS: 9943 10:38:41 -764.139711 0.000000 BFGS: 9944 10:38:41 -764.139708 0.000001 BFGS: 9945 10:38:41 -764.139712 0.000000 BFGS: 9946 10:38:42 -764.139710 0.000001 BFGS: 9947 10:38:42 -764.139712 0.000000 BFGS: 9948 10:38:42 -764.139707 0.000001 BFGS: 9949 10:38:42 -764.139712 0.000000 BFGS: 9950 10:38:42 -764.139708 0.000001 BFGS: 9951 10:38:43 -764.139712 0.000000 BFGS: 9952 10:38:43 -764.139713 0.000001 BFGS: 9953 10:38:43 -764.139712 0.000000 BFGS: 9954 10:38:43 -764.139706 0.000001 BFGS: 9955 10:38:43 -764.139711 0.000000 BFGS: 9956 10:38:43 -764.139709 0.000001 BFGS: 9957 10:38:44 -764.139714 0.000001 BFGS: 9958 10:38:44 -764.139710 0.000001 BFGS: 9959 10:38:44 -764.139708 0.000001 BFGS: 9960 10:38:44 -764.139711 0.000001 BFGS: 9961 10:38:44 -764.139712 0.000000 BFGS: 9962 10:38:44 -764.139713 0.000001 BFGS: 9963 10:38:45 -764.139709 0.000001 BFGS: 9964 10:38:45 -764.139711 0.000000 BFGS: 9965 10:38:45 -764.139710 0.000001 BFGS: 9966 10:38:45 -764.139709 0.000001 BFGS: 9967 10:38:45 -764.139711 0.000000 BFGS: 9968 10:38:45 -764.139707 0.000001 BFGS: 9969 10:38:46 -764.139712 0.000000 BFGS: 9970 10:38:46 -764.139716 0.000001 BFGS: 9971 10:38:46 -764.139707 0.000001 BFGS: 9972 10:38:46 -764.139711 0.000001 BFGS: 9973 10:38:46 -764.139709 0.000001 BFGS: 9974 10:38:46 -764.139711 0.000000 BFGS: 9975 10:38:47 -764.139711 0.000001 BFGS: 9976 10:38:47 -764.139713 0.000001 BFGS: 9977 10:38:47 -764.139706 0.000001 BFGS: 9978 10:38:47 -764.139714 0.000001 BFGS: 9979 10:38:47 -764.139708 0.000001 BFGS: 9980 10:38:47 -764.139712 0.000000 BFGS: 9981 10:38:48 -764.139709 0.000001 BFGS: 9982 10:38:48 -764.139714 0.000001 BFGS: 9983 10:38:48 -764.139709 0.000001 BFGS: 9984 10:38:48 -764.139710 0.000000 BFGS: 9985 10:38:48 -764.139712 0.000000 BFGS: 9986 10:38:48 -764.139706 0.000001 BFGS: 9987 10:38:49 -764.139712 0.000000 BFGS: 9988 10:38:49 -764.139712 0.000000 BFGS: 9989 10:38:49 -764.139714 0.000001 BFGS: 9990 10:38:49 -764.139704 0.000001 BFGS: 9991 10:38:49 -764.139712 0.000000 BFGS: 9992 10:38:49 -764.139712 0.000000 BFGS: 9993 10:38:50 -764.139712 0.000000 BFGS: 9994 10:38:50 -764.139709 0.000001 BFGS: 9995 10:38:50 -764.139710 0.000000 BFGS: 9996 10:38:50 -764.139711 0.000000 BFGS: 9997 10:38:50 -764.139711 0.000000 BFGS: 9998 10:38:50 -764.139706 0.000001 BFGS: 9999 10:38:51 -764.139712 0.000000 BFGS: 10000 10:38:51 -764.139712 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.275854127872204e-07 eV/Angstrom Maximum stress component: 9.800846248230195e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.35821909e-01 2.14259835e-34 5.06855518e-01] [8.64178091e-01 0.00000000e+00 4.93144482e-01] [6.35821909e-01 5.00000000e-01 5.06855518e-01] [3.64178091e-01 5.00000000e-01 4.93144482e-01] [1.93212515e-01 0.00000000e+00 8.58953392e-01] [8.06787485e-01 0.00000000e+00 1.41046608e-01] [6.93212515e-01 5.00000000e-01 8.58953392e-01] [3.06787485e-01 5.00000000e-01 1.41046608e-01] [4.67538662e-01 0.00000000e+00 8.16319508e-01] [5.32461338e-01 9.08981116e-35 1.83680492e-01] [9.67538662e-01 5.00000000e-01 8.16319508e-01] [3.24613380e-02 5.00000000e-01 1.83680492e-01] [1.00000000e+00 0.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [6.26164670e-01 0.00000000e+00 7.17616226e-01] [3.73835330e-01 1.03883556e-34 2.82383774e-01] [1.26164670e-01 5.00000000e-01 7.17616226e-01] [8.73835330e-01 5.00000000e-01 2.82383774e-01] [3.28206339e-01 0.00000000e+00 9.73459849e-01] [6.71793661e-01 2.92172502e-35 2.65401515e-02] [8.28206339e-01 5.00000000e-01 9.73459849e-01] [1.71793661e-01 5.00000000e-01 2.65401515e-02] [2.92693428e-01 0.00000000e+00 6.23232594e-01] [7.07306572e-01 2.59708890e-35 3.76767406e-01] [7.92693428e-01 5.00000000e-01 6.23232594e-01] [2.07306572e-01 5.00000000e-01 3.76767406e-01] [9.71705618e-01 2.85679779e-34 6.60877296e-01] [2.82943819e-02 0.00000000e+00 3.39122704e-01] [4.71705618e-01 5.00000000e-01 6.60877296e-01] [5.28294382e-01 5.00000000e-01 3.39122704e-01]] cellpar = Cell([[14.729656490315685, -2.6037834415408137e-21, 0.05617661860101272], [-2.0544889049251125e-23, 3.707862949342394, -1.6954153456622915e-19], [1.6741267234226016, -4.0766154434345077e-19, 8.963292365807307]]) forces = [[ 1.55668103e-07 -3.84968044e-28 8.45309533e-09] [-1.55668103e-07 3.84968044e-28 -8.45309533e-09] [ 1.55668103e-07 -3.84968044e-28 8.45309533e-09] [-1.55668103e-07 3.84968044e-28 -8.45309533e-09] [-1.35631407e-07 3.22766118e-27 -7.09579660e-08] [ 1.35631407e-07 -3.22766118e-27 7.09579660e-08] [-1.35631407e-07 3.22766118e-27 -7.09579660e-08] [ 1.35631407e-07 -3.22766118e-27 7.09579660e-08] [ 1.22192295e-07 -3.51592152e-27 7.72970390e-08] [-1.22192295e-07 3.51592152e-27 -7.72970390e-08] [ 1.22192295e-07 -3.51592152e-27 7.72970390e-08] [-1.22192295e-07 3.51592152e-27 -7.72970390e-08] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.68048370e-07 1.54040667e-26 -3.38707513e-07] [-1.68048370e-07 -1.54040667e-26 3.38707513e-07] [ 1.68048370e-07 1.54040667e-26 -3.38707513e-07] [-1.68048370e-07 -1.54040667e-26 3.38707513e-07] [-1.83743468e-07 -1.31007728e-27 2.88185784e-08] [ 1.83743468e-07 1.31007728e-27 -2.88185784e-08] [-1.83743468e-07 -1.31007728e-27 2.88185784e-08] [ 1.83743468e-07 1.31007728e-27 -2.88185784e-08] [-1.17616829e-07 1.94472349e-26 -4.27585413e-07] [ 1.17616829e-07 -1.94472349e-26 4.27585413e-07] [-1.17616829e-07 1.94472349e-26 -4.27585413e-07] [ 1.17616829e-07 -1.94472349e-26 4.27585413e-07] [-6.22092155e-08 1.73035462e-26 -3.80455328e-07] [ 6.22092155e-08 -1.73035462e-26 3.80455328e-07] [-6.22092155e-08 1.73035462e-26 -3.80455328e-07] [ 6.22092155e-08 -1.73035462e-26 3.80455328e-07]] stress = [ 7.88820216e-10 9.80084625e-09 5.54535111e-09 -2.95540205e-24 1.85227794e-09 -9.87173925e-25] energy per atom = -25.471323743054416 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0